1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea

C16H27N3S — CID 8615986

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C16H27N3S/c1-6-13-7-9-14(10-8-13)18-15(20)17-11-16(2,3)12-19(4)5/h7-10H,6,11-12H2,1-5H3,(H2,17,18,20)
InChIKeyNFHIHLGAYYYCNO-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.12
Rot. Bonds6

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea (PubChem CID 8615986) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
PubChem CID8615986
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C16H27N3S/c1-6-13-7-9-14(10-8-13)18-15(20)17-11-16(2,3)12-19(4)5/h7-10H,6,11-12H2,1-5H3,(H2,17,18,20)
InChIKeyNFHIHLGAYYYCNO-UHFFFAOYSA-N
XLogP3.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
CID 2423857
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
N'-[1-(4-ethylphenyl)ethyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 43192150
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
1-[2-[di(propan-2-yl)amino]ethyl]-3-(4-ethylphenyl)thiourea
CID 8659730
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61341241
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea (CID 8615986) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea?
The InChIKey is NFHIHLGAYYYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-6-13-7-9-14(10-8-13)18-15(20)17-11-16(2,3)12-19(4)5/h7-10H,6,11-12H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea has a molecular weight of 293.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8615986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).